scPDB - 3poz entry

Protein Data Bank Entry:

PDB ID : 3poz

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2010-11-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Epidermal growth factor receptor
ID:	EGFR_HUMAN
AC:	P00533
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	33.283
Number of residues:	42
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.538	671.625

% Hydrophobic	% Polar
58.29	41.71
According to VolSite

Ligand :

HET Code:	03P
Formula:	C26H25ClF3N5O3
Molecular weight:	547.957 g/mol
DrugBank ID:	-
Buried Surface Area:	71.37 %
Polar Surface area:	101.3 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
17.4174	32.7935	11.7102

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C3	CD1	LEU- 718	4.38	0	Hydrophobic	false
C9	CG2	VAL- 726	4.44	0	Hydrophobic	false
C11	CG1	VAL- 726	4.04	0	Hydrophobic	false
C11	CB	ALA- 743	4.02	0	Hydrophobic	false
C3	CB	ALA- 743	4.28	0	Hydrophobic	false
C13	CD	LYS- 745	3.67	0	Hydrophobic	false
C12	CB	LYS- 745	3.53	0	Hydrophobic	false
F	CB	MET- 766	3.95	0	Hydrophobic	false
C18	CE	MET- 766	3.36	0	Hydrophobic	false
C19	CE	MET- 766	3.51	0	Hydrophobic	false
F1	CB	CYS- 775	3.39	0	Hydrophobic	false
C21	CD1	LEU- 777	4.35	0	Hydrophobic	false
F	CB	LEU- 777	4.09	0	Hydrophobic	false
CL	CB	LEU- 788	3.89	0	Hydrophobic	false
C17	CD1	LEU- 788	3.66	0	Hydrophobic	false
F2	CB	THR- 790	4.06	0	Hydrophobic	false
CL	CG2	THR- 790	3.48	0	Hydrophobic	false
N	N	MET- 793	2.96	163.41	H-Bond (Protein Donor)	false
C24	CD	ARG- 841	4.39	0	Hydrophobic	false
C6	CD2	LEU- 844	4.35	0	Hydrophobic	false
C3	CD1	LEU- 844	3.73	0	Hydrophobic	false
F1	CB	THR- 854	3.95	0	Hydrophobic	false
C15	CG2	THR- 854	3.82	0	Hydrophobic	false
C14	CB	ASP- 855	4.35	0	Hydrophobic	false
F	CZ	PHE- 856	3.33	0	Hydrophobic	false
F1	CE1	PHE- 856	3.37	0	Hydrophobic	false
C17	CG	LEU- 858	3.93	0	Hydrophobic	false